N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

C27H28F3N5O3S — CID 146256927

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCCn3cc(C)nc32)cc1
InChIInChI=1S/C27H28F3N5O3S/c1-3-39(37,38)21-9-6-18(7-10-21)14-31-25(36)19-8-11-23-22(13-19)33-26(27(28,29)30)35(23)16-20-5-4-12-34-15-17(2)32-24(20)34/h6-11,13,15,20H,3-5,12,14,16H2,1-2H3,(H,31,36)
InChIKeyLCYVJIPRMQJZEX-UHFFFAOYSA-N
MW559.61 g/mol
LogP4.86
Rot. Bonds7

About N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (PubChem CID 146256927) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
PubChem CID146256927
Molecular FormulaC27H28F3N5O3S
Molecular Weight559.61 g/mol
Exact Mass559.19
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCCn3cc(C)nc32)cc1
InChIInChI=1S/C27H28F3N5O3S/c1-3-39(37,38)21-9-6-18(7-10-21)14-31-25(36)19-8-11-23-22(13-19)33-26(27(28,29)30)35(23)16-20-5-4-12-34-15-17(2)32-24(20)34/h6-11,13,15,20H,3-5,12,14,16H2,1-2H3,(H,31,36)
InChIKeyLCYVJIPRMQJZEX-UHFFFAOYSA-N
XLogP4.86
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide (CID 146256927) is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)nc(C(F)(F)F)n3CC2CCCn3cc(C)nc32)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
The InChIKey is LCYVJIPRMQJZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3S/c1-3-39(37,38)21-9-6-18(7-10-21)14-31-25(36)19-8-11-23-22(13-19)33-26(27(28,29)30)35(23)16-20-5-4-12-34-15-17(2)32-24(20)34/h6-11,13,15,20H,3-5,12,14,16H2,1-2H3,(H,31,36).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methyl]-2-(trifluoromethyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 146256927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).